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ncpchem:chiral_field [2024/04/21 06:57] 110.249.201.201 old revision restored (2024/01/07 19:54) |
ncpchem:chiral_field [2024/05/18 19:51] (current) 52.15.57.52 old revision restored (2024/04/30 02:13) |
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<WRAP column 500px> | <WRAP column 500px> | ||
More interesting is the contribution to the E< | More interesting is the contribution to the E< | ||
- | </ | ||
- | </ | ||
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- | <WRAP box> | ||
- | <WRAP column 200px> | ||
- | {{: | ||
- | </ | ||
- | <WRAP column 350px> | ||
- | <file CHFXopt.xyz> | ||
- | 5 | ||
- | scf done: -3172.829144 | ||
- | | ||
- | Br -2.517620 | ||
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- | Cl -2.454927 | ||
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- | </ | ||
- | </ | ||
- | <WRAP column 500px> | ||
- | Total E< | ||
- | Central carbon: 5.523E-20 au\\ | ||
- | </ | ||
- | </ | ||
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- | <WRAP box> | ||
- | <WRAP column 200px> | ||
- | {{: | ||
- | </ | ||
- | <WRAP column 350px> | ||
- | <file cb_CHFX_Ropt.xyz> | ||
- | 13 | ||
- | scf done: -3477.261538 | ||
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- | Cl -2.539540 | ||
- | | ||
- | Br -4.092424 | ||
- | | ||
- | </ | ||
- | </ | ||
- | <WRAP column 500px> | ||
- | Total E< | ||
- | </ | ||
- | </ | ||
- | |||
- | <WRAP box> | ||
- | <WRAP column 200px> | ||
- | {{: | ||
- | </ | ||
- | <WRAP column 350px> | ||
- | <file cb2_CHFXopt.xyz> | ||
- | 21 | ||
- | scf done: -3781.817398 | ||
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- | | ||
- | Cl -3.094602 | ||
- | Br -5.390750 | ||
- | | ||
- | </ | ||
- | </ | ||
- | <WRAP column 500px> | ||
- | Total E< | ||
</ | </ | ||
</ | </ |